# Potential energy (eV/atom) vs. nearest neighbor radial distance (Angstrom). # potential = 1989--Adams-J-B-Foiles-S-M-Wolfer-W-G--Ag-Au-Cu-Ni-Pd-Pt # implementation = 1989--Adams-J-B--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1 # composition = AuPd # NOTE: These values are for static, unrelaxed structures and use the ideal # b/a and c/a ratios for the crystal structure, not the potential-specific # values. # Calculations from the NIST Interatomic Potential Repository Project: # http://www.ctcms.nist.gov/potentials/ # Table generated 2022-05-24 r B1--NaCl--rock-s B1--NaCl--rock-s B2--CsCl B2--CsCl B3--ZnS--cubic-z B3--ZnS--cubic-z L1_0--AuCu L1_0--AuCu 0.50 nan nan nan nan nan nan nan nan 0.52 nan nan nan nan nan nan nan nan 0.54 nan nan nan nan nan nan nan nan 0.56 nan nan nan nan nan nan nan nan 0.58 nan nan nan nan nan nan nan nan 0.60 nan nan nan nan nan nan nan nan 0.62 nan nan nan nan nan nan nan nan 0.64 nan nan nan nan nan nan nan nan 0.66 nan nan nan nan nan nan nan nan 0.68 nan nan nan nan nan nan nan nan 0.70 nan nan nan nan nan nan nan nan 0.72 nan nan nan nan nan nan nan nan 0.74 nan nan nan nan nan nan nan nan 0.76 nan nan nan nan 1.233541089e+03 1.233541089e+03 nan nan 0.78 nan nan nan nan 1.112764270e+03 1.112764270e+03 nan nan 0.80 nan nan nan nan 1.005392921e+03 1.005392921e+03 nan nan 0.82 nan nan nan nan 9.097144724e+02 9.097144724e+02 nan nan 0.84 nan nan nan nan 8.242663697e+02 8.242663697e+02 nan nan 0.86 nan nan nan nan 7.477955028e+02 7.477955028e+02 nan nan 0.88 1.136793078e+03 1.136793078e+03 nan nan 6.792271835e+02 6.792271835e+02 nan nan 0.90 1.035923167e+03 1.035923167e+03 nan nan 6.176327900e+02 6.176327900e+02 nan nan 0.92 9.450434108e+02 9.450434108e+02 nan nan 5.622064579e+02 5.622064579e+02 nan nan 0.94 8.630308301e+02 8.630308301e+02 nan nan 5.122519531e+02 5.122519531e+02 nan nan 0.96 7.889056276e+02 7.889056276e+02 nan nan 4.671601068e+02 4.671601068e+02 nan nan 0.98 7.218113199e+02 7.218113199e+02 nan nan 4.263997603e+02 4.263997603e+02 1.088095756e+03 1.088095756e+03 1.00 6.609982970e+02 6.609982970e+02 9.308754116e+02 9.308754116e+02 3.895045194e+02 3.895045194e+02 9.993016730e+02 9.993016730e+02 1.02 6.058054709e+02 6.058054709e+02 8.551004262e+02 8.551004262e+02 3.560657888e+02 3.560657888e+02 9.185727091e+02 9.185727091e+02 1.04 5.556507401e+02 5.556507401e+02 7.861465474e+02 7.861465474e+02 3.257222799e+02 3.257222799e+02 8.450835963e+02 8.450835963e+02 1.06 5.100182290e+02 5.100182290e+02 7.233244844e+02 7.233244845e+02 2.981553998e+02 2.981553998e+02 7.781040144e+02 7.781040144e+02 1.08 4.684546957e+02 4.684546957e+02 6.660236577e+02 6.660236577e+02 2.730835906e+02 2.730835906e+02 7.169868073e+02 7.169868073e+02 1.10 4.305553044e+02 4.305553044e+02 6.137001566e+02 6.137001566e+02 2.502557008e+02 2.502557008e+02 6.611561108e+02 6.611561108e+02 1.12 3.959609970e+02 3.959609970e+02 5.658709062e+02 5.658709062e+02 2.294498173e+02 2.294498173e+02 6.100993902e+02 6.100993902e+02 1.14 3.643516785e+02 3.643516785e+02 5.221050656e+02 5.221050656e+02 2.104681503e+02 2.104681503e+02 5.633598932e+02 5.633598932e+02 1.16 3.354419790e+02 3.354419790e+02 4.820177247e+02 4.820177247e+02 1.931336943e+02 1.931336943e+02 5.205291027e+02 5.205291027e+02 1.18 3.089769066e+02 3.089769066e+02 4.452642732e+02 4.452642732e+02 1.772885120e+02 1.772885120e+02 4.812421846e+02 4.812421846e+02 1.20 2.847268453e+02 2.847268453e+02 4.115360061e+02 4.115360061e+02 1.627914574e+02 1.627914574e+02 4.451716910e+02 4.451716910e+02 1.22 2.624869179e+02 2.624869179e+02 3.805559763e+02 3.805559763e+02 1.495159779e+02 1.495159779e+02 4.120235743e+02 4.120235743e+02 1.24 2.420732395e+02 2.420732395e+02 3.520737367e+02 3.520737367e+02 1.373474734e+02 1.373474734e+02 3.815333331e+02 3.815333331e+02 1.26 2.233198277e+02 2.233198277e+02 3.258654181e+02 3.258654181e+02 1.261841036e+02 1.261841036e+02 3.534631714e+02 3.534631714e+02 1.28 2.060775876e+02 2.060775876e+02 3.017293337e+02 3.017293337e+02 1.159343350e+02 1.159343350e+02 3.275992681e+02 3.275992681e+02 1.30 1.902127773e+02 1.902127773e+02 2.794839521e+02 2.794839521e+02 1.065158217e+02 1.065158217e+02 3.037480508e+02 3.037480508e+02 1.32 1.756036540e+02 1.756036540e+02 2.589643153e+02 2.589643153e+02 9.785359294e+01 9.785359294e+01 2.817351793e+02 2.817351793e+02 1.34 1.621403558e+02 1.621403558e+02 2.400215816e+02 2.400215816e+02 8.988029479e+01 8.988029479e+01 2.614027359e+02 2.614027359e+02 1.36 1.497237018e+02 1.497237018e+02 2.225211335e+02 2.225211335e+02 8.253524832e+01 8.253524832e+01 2.426078062e+02 2.426078062e+02 1.38 1.382642109e+02 1.382642109e+02 2.063413199e+02 2.063413199e+02 7.576372695e+01 7.576372695e+01 2.252211842e+02 2.252211842e+02 1.40 1.276806981e+02 1.276806981e+02 1.913715144e+02 1.913715144e+02 6.951616001e+01 6.951616001e+01 2.091255224e+02 2.091255224e+02 1.42 1.178993080e+02 1.178993080e+02 1.775118542e+02 1.775118542e+02 6.374770077e+01 6.374770077e+01 1.942144892e+02 1.942144892e+02 1.44 1.088527095e+02 1.088527095e+02 1.646709323e+02 1.646709323e+02 5.841744728e+01 5.841744728e+01 1.803912847e+02 1.803912847e+02 1.46 1.004806309e+02 1.004806309e+02 1.527658237e+02 1.527658237e+02 5.348836563e+01 5.348836563e+01 1.675676819e+02 1.675676819e+02 1.48 9.272789078e+01 9.272789078e+01 1.417209903e+02 1.417209903e+02 4.892688784e+01 4.892688784e+01 1.556635648e+02 1.556635648e+02 1.50 8.554403279e+01 8.554403279e+01 1.314680200e+02 1.314680200e+02 4.470280630e+01 4.470280630e+01 1.446055354e+02 1.446055354e+02 1.52 7.888294543e+01 7.888294543e+01 1.219443596e+02 1.219443596e+02 4.078847880e+01 4.078847880e+01 1.343272779e+02 1.343272779e+02 1.54 7.270283128e+01 7.270283128e+01 1.130926993e+02 1.130926993e+02 3.715873593e+01 3.715873593e+01 1.247682660e+02 1.247682660e+02 1.56 6.696551558e+01 6.696551558e+01 1.048610355e+02 1.048610355e+02 3.379071193e+01 3.379071193e+01 1.158729800e+02 1.158729800e+02 1.58 6.163640711e+01 6.163640711e+01 9.720175703e+01 9.720175703e+01 3.066575528e+01 3.066575528e+01 1.075905688e+02 1.075905688e+02 1.60 5.668374979e+01 5.668374979e+01 9.007091405e+01 9.007091405e+01 2.776547135e+01 2.776547135e+01 9.987479365e+01 9.987479365e+01 1.62 5.207863510e+01 5.207863510e+01 8.342862321e+01 8.342862321e+01 2.507594895e+01 2.507594895e+01 9.268298504e+01 9.268298504e+01 1.64 4.779414753e+01 4.779414753e+01 7.723796826e+01 7.723796826e+01 2.257740440e+01 2.257740440e+01 8.597611226e+01 8.597611226e+01 1.66 4.380596526e+01 4.380596526e+01 7.146568026e+01 7.146568026e+01 2.027284063e+01 2.027284063e+01 7.971839759e+01 7.971839759e+01 1.68 4.009170045e+01 4.009170045e+01 6.608105240e+01 6.608105240e+01 1.814387470e+01 1.814387470e+01 7.387703724e+01 7.387703724e+01 1.70 3.663071829e+01 3.663071829e+01 6.105579946e+01 6.105579946e+01 1.617919301e+01 1.617919301e+01 6.842194342e+01 6.842194342e+01 1.72 3.340670889e+01 3.340670889e+01 5.636391034e+01 5.636391034e+01 1.436821302e+01 1.436821302e+01 6.332538687e+01 6.332538687e+01 1.74 3.040257813e+01 3.040257813e+01 5.198142566e+01 5.198142566e+01 1.270104351e+01 1.270104351e+01 5.856172421e+01 5.856172421e+01 1.76 2.760556515e+01 2.760556515e+01 4.788630809e+01 4.788630809e+01 1.116841517e+01 1.116841517e+01 5.410741533e+01 5.410741533e+01 1.78 2.499763688e+01 2.499763688e+01 4.405843367e+01 4.405843367e+01 9.761609752e+00 9.761609752e+00 4.994082521e+01 4.994082521e+01 1.80 2.258132489e+01 2.258132489e+01 4.047885207e+01 4.047885207e+01 8.472309230e+00 8.472309230e+00 4.604185858e+01 4.604185858e+01 1.82 2.033852791e+01 2.033852791e+01 3.713017932e+01 3.713017932e+01 7.292721285e+00 7.292721285e+00 4.239198049e+01 4.239198049e+01 1.84 1.825834308e+01 1.825834308e+01 3.399917456e+01 3.399917456e+01 6.215477536e+00 6.215477536e+00 3.897408647e+01 3.897408647e+01 1.86 1.633047023e+01 1.633047023e+01 3.107076491e+01 3.107076491e+01 5.233516009e+00 5.233516009e+00 3.577245430e+01 3.577245430e+01 1.88 1.454527180e+01 1.454527180e+01 2.832853452e+01 2.832853452e+01 4.340031715e+00 4.340031715e+00 3.277581688e+01 3.277581688e+01 1.90 1.289374292e+01 1.289374292e+01 2.577630569e+01 2.577630569e+01 3.528557170e+00 3.528557170e+00 2.996400108e+01 2.996400108e+01 1.92 1.136750059e+01 1.136750059e+01 2.339693709e+01 2.339693709e+01 2.793393643e+00 2.793393643e+00 2.734284697e+01 2.734284697e+01 1.94 9.958560684e+00 9.958560684e+00 2.117997474e+01 2.117997474e+01 2.128812447e+00 2.128812447e+00 2.489565686e+01 2.489565686e+01 1.96 8.659403454e+00 8.659403454e+00 1.911557166e+01 1.911557166e+01 1.529374608e+00 1.529374608e+00 2.261219131e+01 2.261219131e+01 1.98 7.462899622e+00 7.462899622e+00 1.719442940e+01 1.719442940e+01 9.896815411e-01 9.896815411e-01 2.048248291e+01 2.048248291e+01 2.00 6.362378443e+00 6.362378443e+00 1.540778544e+01 1.540778544e+01 5.052275452e-01 5.052275452e-01 1.849734704e+01 1.849734704e+01 2.02 5.351541083e+00 5.351541083e+00 1.374741622e+01 1.374741622e+01 7.139391765e-02 7.139391765e-02 1.664822618e+01 1.664822618e+01 2.04 4.424439199e+00 4.424439199e+00 1.220557324e+01 1.220557324e+01 -3.162456928e-01 -3.162456928e-01 1.492696971e+01 1.492696971e+01 2.06 3.575457150e+00 3.575457150e+00 1.077483376e+01 1.077483376e+01 -6.613542304e-01 -6.613542304e-01 1.332576744e+01 1.332576744e+01 2.08 2.799293353e+00 2.799293353e+00 9.448225205e+00 9.448225205e+00 -9.675753697e-01 -9.675753697e-01 1.183735752e+01 1.183735752e+01 2.10 2.090943610e+00 2.090943610e+00 8.219466803e+00 8.219466803e+00 -1.238941428e+00 -1.238941428e+00 1.045488193e+01 1.045488193e+01 2.12 1.445686120e+00 1.445686120e+00 7.082420496e+00 7.082420496e+00 -1.478990024e+00 -1.478990024e+00 9.171887175e+00 9.171887175e+00 2.14 8.590679862e-01 8.590679862e-01 6.031259092e+00 6.031259092e+00 -1.690564407e+00 -1.690564407e+00 7.982163931e+00 7.982163931e+00 2.16 3.268989361e-01 3.268989361e-01 5.060516215e+00 5.060516215e+00 -1.876281179e+00 -1.876281179e+00 6.879968866e+00 6.879968866e+00 2.18 -1.553087630e-01 -1.553087630e-01 4.165069172e+00 4.165069172e+00 -2.038639937e+00 -2.038639937e+00 5.859988779e+00 5.859988779e+00 2.20 -5.906099464e-01 -5.906099464e-01 3.340161649e+00 3.340161649e+00 -2.179921010e+00 -2.179921010e+00 4.917105009e+00 4.917105009e+00 2.22 -9.825745948e-01 -9.825745948e-01 2.581132740e+00 2.581132740e+00 -2.302182049e+00 -2.302182049e+00 4.046492073e+00 4.046492073e+00 2.24 -1.334341773e+00 -1.334341773e+00 1.883822731e+00 1.883822731e+00 -2.407292814e+00 -2.407292814e+00 3.243594074e+00 3.243594074e+00 2.26 -1.648534342e+00 -1.648534342e+00 1.244275004e+00 1.244275004e+00 -2.496965612e+00 -2.496965612e+00 2.504083056e+00 2.504083056e+00 2.28 -1.928887314e+00 -1.928887314e+00 6.587120076e-01 6.587120076e-01 -2.572589326e+00 -2.572589326e+00 1.823947948e+00 1.823947948e+00 2.30 -2.177971467e+00 -2.177971467e+00 1.235414378e-01 1.235414378e-01 -2.635305412e+00 -2.635305412e+00 1.199235520e+00 1.199235520e+00 2.32 -2.398197791e+00 -2.398197791e+00 -3.646621281e-01 -3.646621281e-01 -2.687028876e+00 -2.687028876e+00 6.263701868e-01 6.263701868e-01 2.34 -2.591898633e+00 -2.591898633e+00 -8.089387231e-01 -8.089387231e-01 -2.728623343e+00 -2.728623343e+00 1.020668667e-01 1.020668667e-01 2.36 -2.761245698e+00 -2.761245698e+00 -1.212025367e+00 -1.212025367e+00 -2.761099685e+00 -2.761099685e+00 -3.768506234e-01 -3.768506234e-01 2.38 -2.908661895e+00 -2.908661895e+00 -1.576896505e+00 -1.576896505e+00 -2.785363804e+00 -2.785363804e+00 -8.133763428e-01 -8.133763428e-01 2.40 -3.036061243e+00 -3.036061243e+00 -1.905679960e+00 -1.905679960e+00 -2.802228122e+00 -2.802228122e+00 -1.210192788e+00 -1.210192788e+00 2.42 -3.144752781e+00 -3.144752781e+00 -2.201239373e+00 -2.201239373e+00 -2.812562858e+00 -2.812562858e+00 -1.570059998e+00 -1.570059998e+00 2.44 -3.236223399e+00 -3.236223399e+00 -2.466039940e+00 -2.466039940e+00 -2.816907497e+00 -2.816907497e+00 -1.894883283e+00 -1.894883283e+00 2.46 -3.311939076e+00 -3.311939076e+00 -2.702250723e+00 -2.702250723e+00 -2.815831701e+00 -2.815831701e+00 -2.187744659e+00 -2.187744659e+00 2.48 -3.373379667e+00 -3.373379667e+00 -2.911917123e+00 -2.911917123e+00 -2.809870922e+00 -2.809870922e+00 -2.450806499e+00 -2.450806499e+00 2.50 -3.421960367e+00 -3.421960367e+00 -3.096958235e+00 -3.096958235e+00 -2.799508642e+00 -2.799508642e+00 -2.686092232e+00 -2.686092232e+00 2.52 -3.458453896e+00 -3.458453896e+00 -3.259173954e+00 -3.259173954e+00 -2.785182071e+00 -2.785182071e+00 -2.895551187e+00 -2.895551187e+00 2.54 -3.484184825e+00 -3.484184825e+00 -3.400251721e+00 -3.400251721e+00 -2.767287121e+00 -2.767287121e+00 -3.081014060e+00 -3.081014060e+00 2.56 -3.500147863e+00 -3.500147863e+00 -3.521772912e+00 -3.521772912e+00 -2.746183047e+00 -2.746183047e+00 -3.244240145e+00 -3.244240145e+00 2.58 -3.507259601e+00 -3.507259601e+00 -3.625218919e+00 -3.625218919e+00 -2.722135597e+00 -2.722135597e+00 -3.387015146e+00 -3.387015146e+00 2.60 -3.506364089e+00 -3.506364089e+00 -3.711976847e+00 -3.711976847e+00 -2.694982904e+00 -2.694982904e+00 -3.510635803e+00 -3.510635803e+00 2.62 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